(3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-15-one
| Internal ID | bb452606-1306-4c32-ad6a-466f7f93d2dd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,21,23-24,29H,11-14,16H2,1-6H3/b8-7+/t18-,19-,21-,23-,24+,27-,28+/m0/s1 |
| InChI Key | XRXZKBAAJAKIMB-OHSMYDGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O2 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/766ac760-8271-11ee-92be-81edd294fe7d.jpg "2D Structure of (3S,9R,10R,13R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6447 | 64.47% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | + | 0.7727 | 77.27% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6331 | 63.31% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.7786 | 77.86% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7583 | 75.83% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5396 | 53.96% |
| skin sensitisation | + | 0.6009 | 60.09% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6420 | 64.20% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.5892 | 58.92% |
| Thyroid receptor binding | + | 0.6750 | 67.50% |
| Glucocorticoid receptor binding | + | 0.7599 | 75.99% |
| Aromatase binding | + | 0.5354 | 53.54% |
| PPAR gamma | + | 0.6430 | 64.30% |
| Honey bee toxicity | - | 0.8031 | 80.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.79% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.41% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.69% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.84% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.57% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162901688 |
| LOTUS | LTS0176190 |
| wikiData | Q105340878 |